ChemSpider 2D Image | 1'-Benzyl-5-methyl-7-propyl-6H-spiro[1,3-diazatricyclo[3.3.1.1~3,7~]decane-2,3'-indole]-2',6(1'H)-dione | C26H29N3O2

1'-Benzyl-5-methyl-7-propyl-6H-spiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,3'-indole]-2',6(1'H)-dione

  • Molecular FormulaC26H29N3O2
  • Average mass415.527 Da
  • Monoisotopic mass415.225983 Da
  • ChemSpider ID1049298

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1'-Benzyl-5-methyl-7-propyl-6H-spiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,3'-indole]-2',6(1'H)-dione [ACD/IUPAC Name]
Spiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,3'-[3H]indole]-2',6(1'H)-dione, 5-methyl-1'-(phenylmethyl)-7-propyl- [ACD/Index Name]
12-methyl-1-benzyl-10-propyl-14,16-diazaspiro[indoline-3,6'-tricyclo[3.3.1.1<3,7>]decane]-2,11-dione
1'-benzyl-5-methyl-7-propyl-1,3-diazaspiro[adamantane-2,3'-indoline]-2',6-dione

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3863/0164113 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 633.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 284.8±23.9 °C
Index of Refraction: 1.682
Molar Refractivity: 120.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.15
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13854.10
ACD/KOC (pH 5.5): 32058.09
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13875.42
ACD/KOC (pH 7.4): 32107.44
Polar Surface Area: 44 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 316.7±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-012  (Modified Grain method)
    Subcooled liquid VP: 9.4E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.432
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.26 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.018E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -13.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0675
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0802  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4000  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0497
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.5113
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.25E-007 Pa (9.4E-010 mm Hg)
  Log Koa (Koawin est  ): 16.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.9 
       Octanol/air (Koa) model:  1.44E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.4018 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.313E+004
      Log Koc:  4.864 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.008 (BCF = 101.9)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.649E+011  hours   (3.604E+010 days)
    Half-Life from Model Lake : 9.435E+012  hours   (3.931E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.73e-006       1.45         1000       
   Water     4.76            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.548           3.89e+004    0          
     Persistence Time: 7.61e+003 hr




                    

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